1-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 454053
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H17ClN4O2/c1-11(21)20-7-5-19(6-8-20)10-14-17-15(18-22-14)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: CMMLFWFZCBWKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.81

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6656526
• LogD (pH = 7.4): 1.9468756
• Log P: 1.9519496
• 摩尔折射率: 95.081 cm^3
• 极化性: 32.509563 Å^3
• 极化表面积: 62.47 Å^2